MMsINC Database Search


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MMsINC code: MMs02375022

Type: Neutral
Formula: C₂₅H₂₄O₆

SMILES:

O1c2c(C=CC1(C)C)c(O)c1c(OC=C(c3ccc(O)cc3O)C1=O)c2CC=C(C)C

InChI:

InChI=1/C25H24O6/c1-13(2)5-7-17-23-16(9-10-25(3,4)31-23)21(28)20-22(29)18(12-30-24(17)20)15-8-6-14(26)11-19(15)27/h5-6,8-12,26-28H,7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.595 kcal/mol

Physical Properties
Molecular Weight: 420.461 g/mol	logS: -6.32541	SlogP: 5.11247	Reactive groups: 1

Topological Properties
Globularity: 0.0762491	Sterimol/B1: 2.27589	Sterimol/B2: 2.4682	Sterimol/B3: 4.90217
Sterimol/B4: 10.12	Sterimol/L: 18.1802

Surface and Volume Properties
Accessible surface: 687.596	Positive charged surface: 454.159	Negative charged surface: 233.437	Volume: 397
Hydrophobic surface: 480.81	Hydrophilic surface: 206.786

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.